Mrv0541 03061512162D          

 32 35  0  0  0  0            999 V2000
    7.1573   -7.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -8.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718   -9.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   -8.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   -7.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718   -7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   -9.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152   -8.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152   -7.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   -7.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -9.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -9.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4442  -10.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586   -9.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586   -9.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4442   -8.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -9.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -9.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   -9.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8731  -10.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -7.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -6.6191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7284   -5.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0139   -4.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -4.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4429   -4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -5.3816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0139   -6.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -6.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -6.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8718   -4.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718   -4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
  1 21  1  0  0  0  0
 22 21  1  1  0  0  0
 27 25  1  0  0  0  0
 27 29  1  0  0  0  0
 25 23  1  0  0  0  0
 29 22  1  0  0  0  0
 23 30  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  1  0  0  0
 25 26  1  6  0  0  0
 27 31  1  1  0  0  0
 30 28  1  6  0  0  0
 31 32  1  0  0  0  0
M  END
> <ID>
CHEBI:80373

> <NAME>
glycitin

> <DEFINITION>
A glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a  β-D-glucopyranosyloxy group at position 7.

> <STAR>
3

> <SYNONYM>
Glycitein 7-O-glucoside

> <IUPAC_NAME>
3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside

> <FORMULA>
C22H22O10

> <MASS>
446.40410

> <MONOISOTOPIC_MASS>
446.12130

> <CHARGE>
0

> <SMILES>
COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O

> <INCHI>
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <INCHIKEY>
OZBAVEKZGSOMOJ-MIUGBVLSSA-N

> <CAS_REGISTRY_NUMBER>
40246-10-4

> <REAXYS_REGISTRY_NUMBER>
4339336

> <CHEMIDPLUS>
40246-10-4

> <KEGG_COMPOUND_ACCESSION>
C16195

> <KNAPSACK_ACCESSION>
C00010089

> <PUBMED_CITATION>
24872524; 25209298

$$$$